Self-energy operators and exchange-correlation potentials in semiconductors

R. W. Godby, M. Schlüter, and L. J. Sham
Phys. Rev. B 37, 10159 – Published 15 June 1988
PDFExport Citation

Abstract

We show how the density-functional theory (DFT) exchange-correlation potential Vxc(r) of a semiconductor is calculated from the self-energy operator Σ(r,r,ω), and how Σ is obtained using the one-particle Green’s function and the screened Coulomb interaction (the GW approximation). We discuss the nature of Vxc and the self-energy in real space, and investigate features and trends found in Si, GaAs, AlAs, and diamond. In each case the calculated quasiparticle band structure is in good agreement with experiment, while the DFT band structure is surprisingly similar to that with the common local-density approximation (LDA); in particular, about 80% of the severe LDA band-gap error is shown to be inherent in DFT calculations, being accounted for by the discontinuity Δ in Vxc upon addition of an electron. The relationship of the calculated Vxc to the LDA and its extensions is also examined.

  • Received 12 November 1987

DOI:https://doi.org/10.1103/PhysRevB.37.10159

©1988 American Physical Society

Authors & Affiliations

R. W. Godby

  • AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974
  • Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

M. Schlüter

  • AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974

L. J. Sham

  • Department of Physics, University of California at San Diego, La Jolla, California 92093

References (Subscription Required)

Click to Expand
Issue

Vol. 37, Iss. 17 — 15 June 1988

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×